2-{[(4-chlorophenyl)methyl]sulfanyl}acetic acid

• ChemBase ID: 37618
• Molecular Formular: C9H9ClO2S
• Molecular Mass: 216.68456
• Monoisotopic Mass: 216.00117821
• SMILES: C(=O)(O)CSCc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)CSCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClO2S/c10-8-3-1-7(2-4-8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: SAYBRQDMVZLOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(4-chlorophenyl)methyl]sulfanyl}acetic acid
• Synonyms: [(4-Chlorobenzyl)thio]acetic acid

Database IDs

• CAS Number: 90649-82-4
• MDL Number: MFCD00494435
• PubChem SID: 161000925
• PubChem CID: 248360

CALCULATED PROPERTIES

• Acid pKa: 3.8709736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9812844
• LogD (pH = 7.4): -0.6133767
• Log P: 2.6149688
• Molar Refractivity: 54.5905 cm^3
• Polarizability: 21.322117 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.746

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%